[2-(methoxycarbonyl)-3-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 292176
• Molecular Formular: C9H8BF3O4
• Molecular Mass: 247.9636296
• Monoisotopic Mass: 248.0467738
• SMILES: FC(c1c(C(=O)OC)c(B(O)O)ccc1)(F)F
• Canonical SMILES: COC(=O)c1c(cccc1C(F)(F)F)B(O)O
• InChI: InChI=1S/C9H8BF3O4/c1-17-8(14)7-5(9(11,12)13)3-2-4-6(7)10(15)16/h2-4,15-16H,1H3
• InChIKey: QYLNVMDKWLXRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methoxycarbonyl)-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(methoxycarbonyl)-3-(trifluoromethyl)phenylboronic acid
• Synonyms: (2-(Methoxycarbonyl)-3-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1150114-32-1
• MDL Number: MFCD12025963
• PubChem SID: 180677707
• PubChem CID: 46738974

CALCULATED PROPERTIES

• Acid pKa: 8.134664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6691995
• LogD (pH = 7.4): 2.5971067
• Log P: 2.6702
• Molar Refractivity: 48.6025 cm^3
• Polarizability: 19.333422 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%